2-[(1S)-1-[[6-amino-5-[2-[5-(trifluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one

C28H17ClF5N7O — CID 90233108

About 2-[(1S)-1-[[6-amino-5-[2-[5-(trifluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one

2-[(1S)-1-[[6-amino-5-[2-[5-(trifluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one (PubChem CID 90233108) has the molecular formula C28H17ClF5N7O and a molecular weight of 597.94 g/mol. Its IUPAC name is 2-[(1S)-1-[[6-amino-5-[2-[5-(trifluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[(1S)-1-[[6-amino-5-[2-[5-(trifluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
• PubChem CID: 90233108
• Molecular Formula: C28H17ClF5N7O
• Molecular Weight: 597.94 g/mol
• Exact Mass: 597.11
• IUPAC Name: 2-[(1S)-1-[[6-amino-5-[2-[5-(trifluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one
• SMILES: C[C@H](Nc1ncnc(N)c1C#Cc1ccc(C(F)(F)F)cn1)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1
• InChI: InChI=1S/C28H17ClF5N7O/c1-14(39-25-20(24(35)37-13-38-25)8-7-18-6-5-15(12-36-18)28(32,33)34)26-40-22-4-2-3-21(29)23(22)27(42)41(26)19-10-16(30)9-17(31)11-19/h2-6,9-14H,1H3,(H3,35,37,38,39)/t14-/m0/s1
• InChIKey: AZSPQWBIRMTTHA-AWEZNQCLSA-N
• XLogP: 5.68
• TPSA: 111.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.94
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[6-amino-5-[2-[5-(trifluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one?

The IUPAC name of 2-[(1S)-1-[[6-amino-5-[2-[5-(trifluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one (CID 90233108) is 2-[(1S)-1-[[6-amino-5-[2-[5-(trifluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one.

What is the SMILES notation for 2-[(1S)-1-[[6-amino-5-[2-[5-(trifluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one?

The canonical SMILES for 2-[(1S)-1-[[6-amino-5-[2-[5-(trifluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one is C[C@H](Nc1ncnc(N)c1C#Cc1ccc(C(F)(F)F)cn1)c1nc2cccc(Cl)c2c(=O)n1-c1cc(F)cc(F)c1.

What is the InChIKey of 2-[(1S)-1-[[6-amino-5-[2-[5-(trifluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one?

The InChIKey is AZSPQWBIRMTTHA-AWEZNQCLSA-N. The full InChI is InChI=1S/C28H17ClF5N7O/c1-14(39-25-20(24(35)37-13-38-25)8-7-18-6-5-15(12-36-18)28(32,33)34)26-40-22-4-2-3-21(29)23(22)27(42)41(26)19-10-16(30)9-17(31)11-19/h2-6,9-14H,1H3,(H3,35,37,38,39)/t14-/m0/s1.

What are the key properties of 2-[(1S)-1-[[6-amino-5-[2-[5-(trifluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one?

2-[(1S)-1-[[6-amino-5-[2-[5-(trifluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one has a molecular weight of 597.94 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[[6-amino-5-[2-[5-(trifluoromethyl)-2-pyridinyl]ethynyl]pyrimidin-4-yl]amino]ethyl]-5-chloro-3-(3,5-difluorophenyl)quinazolin-4-one is sourced from PubChem (CID 90233108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).